2-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 632334
• 分子式: C15H18FN3OS
• 平均质量: 307.3863232
• 单一同位素质量: 307.11546143
• SMILES: n1c(scc1CC)CNCC(=O)NCc1c(F)cccc1
• Canonical SMILES: CCc1csc(n1)CNCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C15H18FN3OS/c1-2-12-10-21-15(19-12)9-17-8-14(20)18-7-11-5-3-4-6-13(11)16/h3-6,10,17H,2,7-9H2,1H3,(H,18,20)
• InChIKey: OVIHLRXGKGVHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.286152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70505977
• LogD (pH = 7.4): 1.7901182
• Log P: 1.8573517
• 摩尔折射率: 80.6923 cm^3
• 极化性: 31.0849 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.16
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7